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Hui Yang, Wenbin Fan, Junhua Fang, Jianing Song, Yongle Li. Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics[J]. Chinese Journal of Chemical Physics .
Citation: Hui Yang, Wenbin Fan, Junhua Fang, Jianing Song, Yongle Li. Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics[J]. Chinese Journal of Chemical Physics .

Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics

  • Received Date: 2020-07-13
  • Accepted Date: 2020-07-30
  • Rev Recd Date: 2020-07-27
  • Available Online: 2020-07-31
  • The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H + MgH → Mg + H2. Two reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal rate coefficients. The results are consistent with those from other theoretical methods, such as variational transition state theory (VTST) and quantum dynamics (QD). Especially, RPMD results exhibit negative temperature dependence, which is similar to results from VTST but different from ones from ground state QD calculations.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics

Abstract: The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H + MgH → Mg + H2. Two reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal rate coefficients. The results are consistent with those from other theoretical methods, such as variational transition state theory (VTST) and quantum dynamics (QD). Especially, RPMD results exhibit negative temperature dependence, which is similar to results from VTST but different from ones from ground state QD calculations.

Hui Yang, Wenbin Fan, Junhua Fang, Jianing Song, Yongle Li. Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics[J]. Chinese Journal of Chemical Physics .
Citation: Hui Yang, Wenbin Fan, Junhua Fang, Jianing Song, Yongle Li. Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics[J]. Chinese Journal of Chemical Physics .

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